9-(4,6-dimethylpyrimidin-2-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 551434
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CC)CC2)nc(cc(n1)C)C
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nc(C)cc(n2)C)CCC1=O
• InChI: InChI=1S/C17H26N4O/c1-4-20-12-17(6-5-15(20)22)7-9-21(10-8-17)16-18-13(2)11-14(3)19-16/h11H,4-10,12H2,1-3H3
• InChIKey: FMYOTCMTPXMHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,6-dimethylpyrimidin-2-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4,6-dimethylpyrimidin-2-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4,6-dimethylpyrimidin-2-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2230722
• LogD (pH = 7.4): 1.3389541
• Log P: 1.340657
• 摩尔折射率: 88.1906 cm^3
• 极化性: 33.215485 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2